============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 -4.018 1.659 11.463 -99.200 -91.000 PHE 54 1.000 -8.266 4.762 3.519 -99.200 -91.000 TRP 56 1.040 -4.657 4.125 -7.771 -99.200 -91.000 TRP6 56 1.020 -6.835 4.871 -8.439 -99.200 -91.000 HIS 57 0.900 1.658 0.537 -2.862 -99.200 -91.000 HIS 58 0.900 2.979 2.985 -10.278 -99.200 -91.000 PHE 60 1.000 6.710 2.019 -3.444 -99.200 -91.000 PHE 69 1.000 -4.480 12.089 -1.863 -99.200 -91.000 PHE 70 1.000 -2.718 6.199 2.724 -99.200 -91.000 HIS 71 0.900 -8.074 9.736 3.124 -99.200 -91.000 PHE 77 1.000 -15.718 14.441 -12.011 -99.200 -91.000 PHE 78 1.000 -25.706 10.846 -12.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA1 MET 1 HA 0.00 -0.09 0.15 -0.75 4.52 3.83 2jorA1 MET 1 HB2 0.00 0.00 0.03 -0.04 2.15 2.15 2jorA1 MET 1 HB3 -0.00 0.02 -0.07 -0.04 2.03 1.94 2jorA1 MET 1 HG2 0.00 -0.15 0.06 -0.04 2.63 2.49 2jorA1 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2jorA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jorA1 ILE 2 H 0.00 0.06 0.05 -0.55 8.25 7.81 2jorA1 ILE 2 HA 0.00 -0.03 0.32 -0.75 4.18 3.72 2jorA1 ILE 2 HB -0.00 0.22 0.16 -0.04 1.89 2.23 2jorA1 ILE 2 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 2jorA1 ILE 2 HG13 -0.00 -0.07 -0.37 -0.04 1.21 0.73 2jorA1 ILE 2 HG23 -0.00 -0.02 -0.00 -0.04 0.93 0.87 2jorA1 ILE 2 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 2jorA1 ASP 3 H 0.00 0.04 -0.07 -0.55 8.40 7.83 2jorA1 ASP 3 HA 0.00 0.13 0.33 -0.75 4.63 4.34 2jorA1 ASP 3 HB2 0.00 -0.03 0.17 -0.04 2.71 2.81 2jorA1 ASP 3 HB3 0.00 0.00 0.10 -0.04 2.70 2.77 2jorA1 ASN 4 H 0.00 0.83 0.24 -0.55 8.53 9.05 2jorA1 ASN 4 HA 0.00 0.03 0.58 -0.75 4.76 4.61 2jorA1 ASN 4 HB2 0.00 -0.04 -0.16 -0.04 2.88 2.65 2jorA1 ASN 4 HB3 0.00 0.04 -0.08 -0.04 2.79 2.70 2jorA1 ASN 4 HD21 0.00 -0.02 -0.20 -0.04 7.03 6.77 2jorA1 ASN 4 HD22 0.00 -0.08 -0.36 -0.04 7.74 7.26 2jorA1 GLU 5 H 0.00 0.10 0.08 -0.55 8.60 8.24 2jorA1 GLU 5 HA 0.00 -0.00 0.49 -0.75 4.29 4.02 2jorA1 GLU 5 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 2jorA1 GLU 5 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 2jorA1 GLU 5 HG2 0.01 -0.06 0.06 -0.04 2.34 2.30 2jorA1 GLU 5 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2jorA1 LYS 6 H -0.00 0.06 0.21 -0.55 8.42 8.13 2jorA1 LYS 6 HA -0.00 0.10 0.34 -0.75 4.32 4.00 2jorA1 LYS 6 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2jorA1 LYS 6 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.83 2jorA1 LYS 6 HG2 -0.00 0.06 0.10 -0.04 1.46 1.58 2jorA1 LYS 6 HG3 -0.00 0.05 0.18 -0.04 1.46 1.65 2jorA1 LYS 6 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2jorA1 LYS 6 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 2jorA1 LYS 6 HE2 -0.01 0.05 0.06 -0.04 2.99 3.05 2jorA1 LYS 6 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2jorA1 VAL 7 H -0.00 0.11 0.15 -0.55 8.24 7.94 2jorA1 VAL 7 HA -0.00 0.15 0.36 -0.75 4.13 3.89 2jorA1 VAL 7 HB -0.00 0.04 0.02 -0.04 2.12 2.14 2jorA1 VAL 7 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 2jorA1 VAL 7 HG23 -0.00 -0.05 -0.02 -0.04 0.95 0.83 2jorA1 THR 8 H -0.00 -0.09 -0.54 -0.55 8.28 7.10 2jorA1 THR 8 HA -0.01 -0.04 0.22 -0.75 4.39 3.81 2jorA1 THR 8 HB -0.00 0.19 0.04 -0.04 4.32 4.52 2jorA1 THR 8 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2jorA1 SER 9 H -0.01 -0.03 -0.10 -0.55 8.46 7.77 2jorA1 SER 9 HA -0.01 0.15 0.46 -0.75 4.49 4.34 2jorA1 SER 9 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 2jorA1 SER 9 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.89 2jorA1 GLY 10 H -0.01 0.31 0.21 -0.55 8.43 8.39 2jorA1 GLY 10 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 2jorA1 GLY 10 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 2jorA1 HIS 11 H 0.11 0.16 0.14 -0.55 8.41 8.28 2jorA1 HIS 11 HA 0.01 0.13 0.38 -0.75 4.63 4.39 2jorA1 HIS 11 HB2 0.03 0.03 0.15 -0.04 3.26 3.43 2jorA1 HIS 11 HB3 0.04 -0.10 0.06 -0.04 3.20 3.16 2jorA1 HIS 11 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2jorA1 HIS 11 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.63 2jorA1 THR 12 H 0.07 -0.09 -0.85 -0.55 8.28 6.86 2jorA1 THR 12 HA 0.04 -0.03 0.23 -0.75 4.39 3.88 2jorA1 THR 12 HB -0.01 0.21 0.09 -0.04 4.32 4.57 2jorA1 THR 12 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 2jorA1 THR 13 H 0.27 -0.25 -1.22 -0.55 8.28 6.53 2jorA1 THR 13 HA 0.16 -0.11 0.25 -0.75 4.39 3.94 2jorA1 THR 13 HB 0.08 -0.03 -0.01 -0.04 4.32 4.32 2jorA1 THR 13 HG23 0.11 -0.04 -0.32 -0.04 1.22 0.93 2jorA1 THR 14 H 0.05 -0.02 0.10 -0.55 8.28 7.87 2jorA1 THR 14 HA 0.04 0.23 0.68 -0.75 4.39 4.59 2jorA1 THR 14 HB 0.04 -0.00 -0.01 -0.04 4.32 4.31 2jorA1 THR 14 HG23 0.12 0.02 -0.25 -0.04 1.22 1.07 2jorA1 THR 15 H -0.02 -0.00 0.17 -0.55 8.28 7.88 2jorA1 THR 15 HA -0.02 0.16 0.72 -0.75 4.39 4.50 2jorA1 THR 15 HB -0.09 -0.04 0.08 -0.04 4.32 4.23 2jorA1 THR 15 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.07 2jorA1 ARG 16 H -0.02 0.26 0.23 -0.55 8.46 8.37 2jorA1 ARG 16 HA -0.02 0.16 0.73 -0.75 4.34 4.46 2jorA1 ARG 16 HB2 -0.02 -0.00 -0.02 -0.04 1.90 1.82 2jorA1 ARG 16 HB3 -0.02 0.05 0.06 -0.04 1.80 1.85 2jorA1 ARG 16 HG2 -0.00 0.03 -0.18 -0.04 1.67 1.48 2jorA1 ARG 16 HG3 0.00 0.14 -0.66 -0.04 1.67 1.12 2jorA1 ARG 16 HD2 -0.01 -0.10 -0.15 -0.04 3.22 2.92 2jorA1 ARG 16 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 2jorA1 ARG 17 H -0.03 0.43 0.12 -0.55 8.46 8.43 2jorA1 ARG 17 HA -0.03 0.03 0.09 -0.75 4.34 3.68 2jorA1 ARG 17 HB2 -0.02 0.05 -0.16 -0.04 1.90 1.73 2jorA1 ARG 17 HB3 -0.03 -0.04 0.44 -0.04 1.80 2.14 2jorA1 ARG 17 HG2 -0.03 -0.10 -0.11 -0.04 1.67 1.39 2jorA1 ARG 17 HG3 -0.03 0.04 -0.20 -0.04 1.67 1.44 2jorA1 ARG 17 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2jorA1 ARG 17 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2jorA1 SER 18 H -0.03 0.34 -0.20 -0.55 8.46 8.02 2jorA1 SER 18 HA -0.03 0.03 0.33 -0.75 4.49 4.07 2jorA1 SER 18 HB2 -0.05 -0.02 -0.09 -0.04 3.95 3.75 2jorA1 SER 18 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 2jorA1 CYS 19 H -0.04 -0.05 -1.12 -0.55 8.50 6.74 2jorA1 CYS 19 HA -0.03 0.08 0.78 -0.75 4.58 4.66 2jorA1 CYS 19 HB2 -0.01 0.04 -0.13 -0.04 2.97 2.82 2jorA1 CYS 19 HB3 0.06 -0.04 0.10 -0.04 2.97 3.05 2jorA1 SER 20 H -0.06 0.04 0.19 -0.55 8.46 8.08 2jorA1 SER 20 HA -0.09 0.01 0.66 -0.75 4.49 4.32 2jorA1 SER 20 HB2 -0.21 -0.03 0.17 -0.04 3.95 3.84 2jorA1 SER 20 HB3 -0.23 0.14 0.19 -0.04 3.93 3.99 2jorA1 LYS 21 H -0.05 0.49 0.39 -0.55 8.42 8.70 2jorA1 LYS 21 HA 0.01 0.13 0.80 -0.75 4.32 4.50 2jorA1 LYS 21 HB2 -0.02 -0.09 0.22 -0.04 1.87 1.94 2jorA1 LYS 21 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.71 2jorA1 LYS 21 HG2 0.05 0.19 -0.48 -0.04 1.46 1.18 2jorA1 LYS 21 HG3 0.02 0.00 -0.02 -0.04 1.46 1.41 2jorA1 LYS 21 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 2jorA1 LYS 21 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 2jorA1 LYS 21 HE2 0.29 -0.11 -0.05 -0.04 2.99 3.09 2jorA1 LYS 21 HE3 0.24 0.08 -0.10 -0.04 2.99 3.17 2jorA1 VAL 22 H -0.07 0.21 -0.01 -0.55 8.24 7.82 2jorA1 VAL 22 HA -0.13 0.23 1.01 -0.75 4.13 4.49 2jorA1 VAL 22 HB -0.04 0.01 0.09 -0.04 2.12 2.14 2jorA1 VAL 22 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.73 2jorA1 VAL 22 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.62 2jorA1 ILE 23 H -0.16 0.54 0.12 -0.55 8.25 8.19 2jorA1 ILE 23 HA -0.47 0.10 0.88 -0.75 4.18 3.94 2jorA1 ILE 23 HB -0.06 0.03 0.11 -0.04 1.89 1.93 2jorA1 ILE 23 HG12 0.01 0.04 -0.13 -0.04 1.49 1.36 2jorA1 ILE 23 HG13 -0.04 0.00 -0.17 -0.04 1.21 0.95 2jorA1 ILE 23 HG23 0.05 0.00 -0.18 -0.04 0.93 0.76 2jorA1 ILE 23 HD13 -0.06 0.03 -0.35 -0.04 0.88 0.46 2jorA1 THR 24 H 0.10 0.19 0.04 -0.55 8.28 8.06 2jorA1 THR 24 HA -0.01 0.40 1.05 -0.75 4.39 5.06 2jorA1 THR 24 HB -0.09 0.04 -0.01 -0.04 4.32 4.21 2jorA1 THR 24 HG23 -0.07 -0.03 -0.25 -0.04 1.22 0.83 2jorA1 LYS 25 H 0.05 0.65 0.20 -0.55 8.42 8.77 2jorA1 LYS 25 HA 0.29 0.21 0.93 -0.75 4.32 5.00 2jorA1 LYS 25 HB2 0.17 -0.05 -0.07 -0.04 1.87 1.89 2jorA1 LYS 25 HB3 0.10 -0.06 0.17 -0.04 1.79 1.96 2jorA1 LYS 25 HG2 0.12 -0.02 -0.16 -0.04 1.46 1.35 2jorA1 LYS 25 HG3 0.23 0.16 0.07 -0.04 1.46 1.88 2jorA1 LYS 25 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.66 2jorA1 LYS 25 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 2jorA1 LYS 25 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 2jorA1 LYS 25 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 2jorA1 THR 26 H 0.12 0.32 0.08 -0.55 8.28 8.26 2jorA1 THR 26 HA 0.04 0.15 1.07 -0.75 4.39 4.89 2jorA1 THR 26 HB 0.04 0.28 0.26 -0.04 4.32 4.86 2jorA1 THR 26 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2jorA1 VAL 27 H 0.04 0.46 0.27 -0.55 8.24 8.45 2jorA1 VAL 27 HA 0.05 0.13 0.90 -0.75 4.13 4.45 2jorA1 VAL 27 HB 0.04 0.02 -0.01 -0.04 2.12 2.13 2jorA1 VAL 27 HG13 0.02 -0.00 0.15 -0.04 0.97 1.10 2jorA1 VAL 27 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 2jorA1 THR 28 H 0.03 0.23 0.09 -0.55 8.28 8.08 2jorA1 THR 28 HA 0.02 0.22 0.91 -0.75 4.39 4.79 2jorA1 THR 28 HB 0.02 -0.04 0.16 -0.04 4.32 4.43 2jorA1 THR 28 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 2jorA1 ASN 29 H 0.01 0.56 0.15 -0.55 8.53 8.71 2jorA1 ASN 29 HA 0.01 0.14 0.83 -0.75 4.76 4.99 2jorA1 ASN 29 HB2 0.01 0.06 -0.01 -0.04 2.88 2.90 2jorA1 ASN 29 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 2jorA1 ASN 29 HD21 0.01 0.06 -0.02 -0.04 7.03 7.04 2jorA1 ASN 29 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 2jorA1 ALA 30 H 0.01 0.25 0.16 -0.55 8.40 8.28 2jorA1 ALA 30 HA 0.01 0.09 0.30 -0.75 4.34 3.99 2jorA1 ALA 30 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2jorA1 ASP 31 H 0.01 -0.08 -0.98 -0.55 8.40 6.81 2jorA1 ASP 31 HA 0.01 0.11 0.43 -0.75 4.63 4.42 2jorA1 ASP 31 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2jorA1 ASP 31 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 2jorA1 GLY 32 H 0.01 0.53 -0.34 -0.55 8.43 8.09 2jorA1 GLY 32 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 2jorA1 GLY 32 HA3 0.01 0.15 0.76 -0.51 4.01 4.41 2jorA1 ARG 33 H 0.01 0.07 0.01 -0.55 8.46 8.00 2jorA1 ARG 33 HA 0.01 0.18 0.77 -0.75 4.34 4.54 2jorA1 ARG 33 HB2 0.01 -0.08 0.07 -0.04 1.90 1.86 2jorA1 ARG 33 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.74 2jorA1 ARG 33 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2jorA1 ARG 33 HG3 0.01 0.06 -0.20 -0.04 1.67 1.49 2jorA1 ARG 33 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2jorA1 ARG 33 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2jorA1 THR 34 H 0.01 0.19 0.11 -0.55 8.28 8.04 2jorA1 THR 34 HA 0.01 0.29 0.78 -0.75 4.39 4.72 2jorA1 THR 34 HB 0.01 0.06 -0.05 -0.04 4.32 4.29 2jorA1 THR 34 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2jorA1 GLU 35 H 0.02 0.38 0.28 -0.55 8.60 8.74 2jorA1 GLU 35 HA 0.01 0.18 0.92 -0.75 4.29 4.65 2jorA1 GLU 35 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 2jorA1 GLU 35 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 2jorA1 GLU 35 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2jorA1 GLU 35 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2jorA1 THR 36 H 0.01 0.22 0.13 -0.55 8.28 8.09 2jorA1 THR 36 HA 0.02 0.19 0.97 -0.75 4.39 4.81 2jorA1 THR 36 HB 0.00 -0.01 0.11 -0.04 4.32 4.39 2jorA1 THR 36 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.96 2jorA1 THR 37 H 0.02 0.58 0.17 -0.55 8.28 8.50 2jorA1 THR 37 HA 0.01 0.14 0.89 -0.75 4.39 4.67 2jorA1 THR 37 HB 0.02 0.03 0.03 -0.04 4.32 4.37 2jorA1 THR 37 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2jorA1 LYS 38 H -0.00 0.26 0.17 -0.55 8.42 8.28 2jorA1 LYS 38 HA -0.03 0.23 1.00 -0.75 4.32 4.77 2jorA1 LYS 38 HB2 -0.02 0.01 0.05 -0.04 1.87 1.88 2jorA1 LYS 38 HB3 -0.03 -0.03 -0.05 -0.04 1.79 1.65 2jorA1 LYS 38 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 2jorA1 LYS 38 HG3 -0.02 -0.06 -0.54 -0.04 1.46 0.80 2jorA1 LYS 38 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 2jorA1 LYS 38 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.54 2jorA1 LYS 38 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.77 2jorA1 LYS 38 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.85 2jorA1 GLU 39 H -0.05 0.35 0.06 -0.55 8.60 8.41 2jorA1 GLU 39 HA -0.03 0.14 0.71 -0.75 4.29 4.35 2jorA1 GLU 39 HB2 -0.04 -0.08 0.16 -0.04 2.09 2.10 2jorA1 GLU 39 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 2jorA1 GLU 39 HG2 -0.01 0.19 -0.10 -0.04 2.34 2.38 2jorA1 GLU 39 HG3 -0.01 -0.07 -0.61 -0.04 2.34 1.60 2jorA1 VAL 40 H -0.03 0.18 0.04 -0.55 8.24 7.88 2jorA1 VAL 40 HA -0.06 0.10 0.84 -0.75 4.13 4.26 2jorA1 VAL 40 HB -0.03 0.01 0.13 -0.04 2.12 2.19 2jorA1 VAL 40 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 2jorA1 VAL 40 HG23 -0.04 0.00 -0.07 -0.04 0.95 0.81 2jorA1 VAL 41 H -0.05 0.55 0.25 -0.55 8.24 8.44 2jorA1 VAL 41 HA -0.03 0.14 0.85 -0.75 4.13 4.33 2jorA1 VAL 41 HB -0.03 -0.03 0.22 -0.04 2.12 2.24 2jorA1 VAL 41 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 2jorA1 VAL 41 HG23 -0.03 0.04 -0.32 -0.04 0.95 0.60 2jorA1 LYS 42 H -0.04 0.23 0.04 -0.55 8.42 8.09 2jorA1 LYS 42 HA -0.06 0.08 0.92 -0.75 4.32 4.51 2jorA1 LYS 42 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 2jorA1 LYS 42 HB3 -0.06 0.09 -0.05 -0.04 1.79 1.73 2jorA1 LYS 42 HG2 -0.06 -0.10 -0.43 -0.04 1.46 0.84 2jorA1 LYS 42 HG3 -0.06 0.03 -0.11 -0.04 1.46 1.28 2jorA1 LYS 42 HD2 -0.12 -0.04 0.05 -0.04 1.69 1.54 2jorA1 LYS 42 HD3 -0.12 0.02 -0.10 -0.04 1.68 1.44 2jorA1 LYS 42 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.80 2jorA1 LYS 42 HE3 -0.09 0.03 -0.04 -0.04 2.99 2.85 2jorA1 SER 43 H -0.05 0.16 0.02 -0.55 8.46 8.04 2jorA1 SER 43 HA -0.03 -0.11 0.26 -0.75 4.49 3.85 2jorA1 SER 43 HB2 -0.04 0.13 0.04 -0.04 3.95 4.04 2jorA1 SER 43 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 2jorA1 GLU 44 H -0.02 0.06 0.15 -0.55 8.60 8.25 2jorA1 GLU 44 HA -0.02 0.18 0.61 -0.75 4.29 4.30 2jorA1 GLU 44 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 2jorA1 GLU 44 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.09 2jorA1 GLU 44 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 2jorA1 GLU 44 HG3 -0.02 0.10 0.05 -0.04 2.34 2.42 2jorA1 ASP 45 H -0.02 0.05 -0.45 -0.55 8.40 7.43 2jorA1 ASP 45 HA -0.01 0.17 0.69 -0.75 4.63 4.73 2jorA1 ASP 45 HB2 -0.02 -0.06 -0.01 -0.04 2.71 2.58 2jorA1 ASP 45 HB3 -0.01 0.02 -0.00 -0.04 2.70 2.66 2jorA1 GLY 46 H -0.01 0.18 0.02 -0.55 8.43 8.07 2jorA1 GLY 46 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 2jorA1 GLY 46 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 2jorA1 SER 47 H -0.02 0.24 0.27 -0.55 8.46 8.40 2jorA1 SER 47 HA -0.04 -0.04 0.30 -0.75 4.49 3.96 2jorA1 SER 47 HB2 -0.03 0.07 0.44 -0.04 3.95 4.40 2jorA1 SER 47 HB3 -0.04 -0.05 0.09 -0.04 3.93 3.88 2jorA1 ASP 48 H -0.02 0.09 -0.01 -0.55 8.40 7.91 2jorA1 ASP 48 HA -0.01 0.26 0.54 -0.75 4.63 4.67 2jorA1 ASP 48 HB2 -0.00 -0.09 -0.00 -0.04 2.71 2.58 2jorA1 ASP 48 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 2jorA1 CYS 49 H -0.01 0.41 -0.06 -0.55 8.50 8.29 2jorA1 CYS 49 HA 0.01 0.19 0.88 -0.75 4.58 4.91 2jorA1 CYS 49 HB2 -0.01 0.40 0.20 -0.04 2.97 3.52 2jorA1 CYS 49 HB3 0.01 -0.17 0.21 -0.04 2.97 2.98 2jorA1 GLY 50 H 0.06 0.21 0.12 -0.55 8.43 8.27 2jorA1 GLY 50 HA2 0.15 0.07 0.32 -0.51 4.01 4.04 2jorA1 GLY 50 HA3 0.17 0.13 0.30 -0.51 4.01 4.11 2jorA1 ASP 51 H 0.05 0.09 -0.26 -0.55 8.40 7.73 2jorA1 ASP 51 HA 0.03 0.01 0.20 -0.75 4.63 4.12 2jorA1 ASP 51 HB2 0.03 -0.07 -0.25 -0.04 2.71 2.38 2jorA1 ASP 51 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 2jorA1 ALA 52 H 0.04 0.32 -1.46 -0.55 8.40 6.75 2jorA1 ALA 52 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 2jorA1 ALA 52 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 2jorA1 ASP 53 H 0.03 0.26 0.02 -0.55 8.40 8.16 2jorA1 ASP 53 HA -0.04 -0.21 0.57 -0.75 4.63 4.19 2jorA1 ASP 53 HB2 -0.29 0.11 0.05 -0.04 2.71 2.54 2jorA1 ASP 53 HB3 -0.24 0.14 0.02 -0.04 2.70 2.58 2jorA1 PHE 54 H 0.10 -0.08 0.03 -0.55 8.34 7.84 2jorA1 PHE 54 HA -0.10 0.12 0.53 -0.75 4.62 4.42 2jorA1 PHE 54 HB2 -0.08 -0.11 0.08 -0.04 3.15 3.00 2jorA1 PHE 54 HB3 -0.10 0.03 0.09 -0.04 3.06 3.04 2jorA1 PHE 54 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 2jorA1 PHE 54 HE2 -0.19 0.00 0.01 -0.04 7.38 7.17 2jorA1 PHE 54 HZ -0.37 0.01 0.03 -0.04 7.32 6.95 2jorA1 ASP 55 H -0.76 0.03 0.29 -0.55 8.40 7.42 2jorA1 ASP 55 HA -0.52 -0.31 0.58 -0.75 4.63 3.62 2jorA1 ASP 55 HB2 0.04 -0.14 0.13 -0.04 2.71 2.70 2jorA1 ASP 55 HB3 -0.14 -0.08 -0.36 -0.04 2.70 2.08 2jorA1 TRP 56 H 0.19 -0.16 0.16 -0.55 7.97 7.61 2jorA1 TRP 56 HA 0.03 0.27 0.85 -0.75 4.62 5.02 2jorA1 TRP 56 HB2 -0.03 0.00 -0.02 -0.04 3.23 3.15 2jorA1 TRP 56 HB3 0.05 -0.12 0.11 -0.04 3.23 3.22 2jorA1 TRP 56 HD1 0.11 0.32 -0.19 -0.04 7.22 7.42 2jorA1 TRP 56 HE1 0.07 -0.02 -0.03 -0.04 10.20 10.18 2jorA1 TRP 56 HE3 -0.01 -0.02 -0.08 -0.04 7.59 7.45 2jorA1 TRP 56 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 2jorA1 TRP 56 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.03 2jorA1 TRP 56 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.14 2jorA1 HIS 57 H 0.38 -0.21 0.16 -0.55 8.41 8.20 2jorA1 HIS 57 HA 0.30 -0.11 0.38 -0.75 4.63 4.45 2jorA1 HIS 57 HB2 0.17 -0.13 -0.25 -0.04 3.26 3.01 2jorA1 HIS 57 HB3 0.14 0.22 0.22 -0.04 3.20 3.74 2jorA1 HIS 57 HD2 -0.03 0.26 0.02 -0.04 6.97 7.19 2jorA1 HIS 57 HE1 0.37 -0.02 0.07 -0.04 7.75 8.12 2jorA1 HIS 58 H -0.25 0.11 0.05 -0.55 8.41 7.76 2jorA1 HIS 58 HA 0.17 0.13 0.36 -0.75 4.63 4.54 2jorA1 HIS 58 HB2 0.11 0.42 -0.06 -0.04 3.26 3.69 2jorA1 HIS 58 HB3 0.04 -0.20 -0.15 -0.04 3.20 2.85 2jorA1 HIS 58 HD2 0.12 0.05 -0.00 -0.04 6.97 7.09 2jorA1 HIS 58 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2jorA1 THR 59 H -0.07 0.15 -0.08 -0.55 8.28 7.73 2jorA1 THR 59 HA -0.49 0.09 0.51 -0.75 4.39 3.75 2jorA1 THR 59 HB -0.51 -0.03 0.05 -0.04 4.32 3.79 2jorA1 THR 59 HG23 -0.19 0.00 -0.09 -0.04 1.22 0.91 2jorA1 PHE 60 H -1.44 0.17 0.07 -0.55 8.34 6.60 2jorA1 PHE 60 HA 0.05 0.21 0.78 -0.75 4.62 4.91 2jorA1 PHE 60 HB2 0.02 -0.11 -0.11 -0.04 3.15 2.90 2jorA1 PHE 60 HB3 0.03 0.04 0.02 -0.04 3.06 3.10 2jorA1 PHE 60 HD2 -0.02 0.04 -0.31 -0.04 7.28 6.95 2jorA1 PHE 60 HE2 -0.19 -0.01 0.06 -0.04 7.38 7.20 2jorA1 PHE 60 HZ 0.17 -0.04 0.02 -0.04 7.32 7.42 2jorA1 PRO 61 HA 0.06 0.10 0.38 -0.51 4.44 4.47 2jorA1 PRO 61 HB2 0.08 0.04 0.05 -0.04 2.28 2.40 2jorA1 PRO 61 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 2jorA1 PRO 61 HG2 0.08 0.01 0.13 -0.04 2.03 2.21 2jorA1 PRO 61 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 2jorA1 PRO 61 HD2 0.20 0.02 0.20 -0.04 3.68 4.06 2jorA1 PRO 61 HD3 0.12 0.22 0.20 -0.04 3.65 4.16 2jorA1 SER 62 H 0.20 -0.04 -0.08 -0.55 8.46 7.99 2jorA1 SER 62 HA 0.18 0.35 0.89 -0.75 4.49 5.16 2jorA1 SER 62 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 2jorA1 SER 62 HB3 0.07 0.03 -0.01 -0.04 3.93 3.98 2jorA1 ARG 63 H 0.02 0.17 0.18 -0.55 8.46 8.28 2jorA1 ARG 63 HA -0.91 0.02 0.43 -0.75 4.34 3.13 2jorA1 ARG 63 HB2 -0.23 -0.04 0.01 -0.04 1.90 1.60 2jorA1 ARG 63 HB3 -0.19 0.23 0.10 -0.04 1.80 1.90 2jorA1 ARG 63 HG2 -0.03 -0.09 -0.44 -0.04 1.67 1.06 2jorA1 ARG 63 HG3 -0.07 0.01 -0.07 -0.04 1.67 1.50 2jorA1 ARG 63 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.03 2jorA1 ARG 63 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.08 2jorA1 GLY 64 H -0.44 0.12 0.10 -0.55 8.43 7.65 2jorA1 GLY 64 HA2 -0.09 0.08 0.40 -0.51 4.01 3.88 2jorA1 GLY 64 HA3 -0.07 0.11 0.50 -0.51 4.01 4.04 2jorA1 ASN 65 H -0.16 0.23 0.18 -0.55 8.53 8.24 2jorA1 ASN 65 HA -0.03 0.11 0.47 -0.75 4.76 4.55 2jorA1 ASN 65 HB2 0.02 -0.14 0.11 -0.04 2.88 2.83 2jorA1 ASN 65 HB3 -0.01 0.30 0.01 -0.04 2.79 3.05 2jorA1 ASN 65 HD21 0.02 0.06 -0.09 -0.04 7.03 6.98 2jorA1 ASN 65 HD22 0.00 0.08 -0.08 -0.04 7.74 7.70 2jorA1 LEU 66 H 0.07 0.19 0.10 -0.55 8.37 8.18 2jorA1 LEU 66 HA 0.19 0.20 0.64 -0.75 4.35 4.62 2jorA1 LEU 66 HB2 0.14 -0.12 0.01 -0.04 1.64 1.63 2jorA1 LEU 66 HB3 0.18 0.04 0.10 -0.04 1.64 1.92 2jorA1 LEU 66 HG 0.12 0.01 0.02 -0.04 1.64 1.74 2jorA1 LEU 66 HD13 0.30 -0.02 0.07 -0.04 0.93 1.23 2jorA1 LEU 66 HD23 0.07 0.02 -0.18 -0.04 0.89 0.76 2jorA1 ASP 67 H 0.04 0.04 -0.31 -0.55 8.40 7.62 2jorA1 ASP 67 HA -0.07 0.04 0.24 -0.75 4.63 4.09 2jorA1 ASP 67 HB2 -0.15 -0.07 -0.25 -0.04 2.71 2.20 2jorA1 ASP 67 HB3 -0.42 0.22 -0.08 -0.04 2.70 2.38 2jorA1 ASP 68 H 0.03 -0.33 -1.15 -0.55 8.40 6.40 2jorA1 ASP 68 HA -0.18 0.21 0.68 -0.75 4.63 4.59 2jorA1 ASP 68 HB2 -0.31 0.22 -0.12 -0.04 2.71 2.46 2jorA1 ASP 68 HB3 0.07 -0.25 0.06 -0.04 2.70 2.54 2jorA1 PHE 69 H 0.13 0.08 -0.02 -0.55 8.34 7.97 2jorA1 PHE 69 HA 0.05 -0.06 0.41 -0.75 4.62 4.26 2jorA1 PHE 69 HB2 -0.04 0.19 0.27 -0.04 3.15 3.53 2jorA1 PHE 69 HB3 -0.05 -0.06 -0.22 -0.04 3.06 2.69 2jorA1 PHE 69 HD2 -0.00 -0.13 0.00 -0.04 7.28 7.11 2jorA1 PHE 69 HE2 -0.04 -0.07 -0.03 -0.04 7.38 7.20 2jorA1 PHE 69 HZ -0.11 -0.04 -0.03 -0.04 7.32 7.10 2jorA1 PHE 70 H 0.21 0.09 0.15 -0.55 8.34 8.24 2jorA1 PHE 70 HA -0.15 -0.13 0.55 -0.75 4.62 4.13 2jorA1 PHE 70 HB2 -0.01 -0.02 0.18 -0.04 3.15 3.26 2jorA1 PHE 70 HB3 -0.06 0.08 0.09 -0.04 3.06 3.13 2jorA1 PHE 70 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.24 2jorA1 PHE 70 HE2 0.02 0.06 0.02 -0.04 7.38 7.44 2jorA1 PHE 70 HZ 0.16 0.03 0.02 -0.04 7.32 7.49 2jorA1 HIS 71 H -2.18 0.05 0.28 -0.55 8.41 6.01 2jorA1 HIS 71 HA -1.59 -0.03 0.42 -0.75 4.63 2.68 2jorA1 HIS 71 HB2 -0.41 -0.09 -0.05 -0.04 3.26 2.68 2jorA1 HIS 71 HB3 -0.46 0.21 -0.01 -0.04 3.20 2.90 2jorA1 HIS 71 HD2 0.06 -0.01 0.02 -0.04 6.97 6.99 2jorA1 HIS 71 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 2jorA1 ARG 72 H -0.61 -0.16 -0.12 -0.55 8.46 7.02 2jorA1 ARG 72 HA -0.23 0.05 0.34 -0.75 4.34 3.73 2jorA1 ARG 72 HB2 0.02 -0.09 0.07 -0.04 1.90 1.85 2jorA1 ARG 72 HB3 0.17 0.04 -0.06 -0.04 1.80 1.90 2jorA1 ARG 72 HG2 0.03 0.16 0.04 -0.04 1.67 1.86 2jorA1 ARG 72 HG3 0.28 -0.07 -0.02 -0.04 1.67 1.83 2jorA1 ARG 72 HD2 0.21 -0.07 0.01 -0.04 3.22 3.34 2jorA1 ARG 72 HD3 0.18 -0.01 -0.05 -0.04 3.22 3.30 2jorA1 ASP 73 H 0.06 0.13 0.08 -0.55 8.40 8.12 2jorA1 ASP 73 HA 0.01 0.19 0.49 -0.75 4.63 4.57 2jorA1 ASP 73 HB2 -0.06 0.13 -0.11 -0.04 2.71 2.63 2jorA1 ASP 73 HB3 -0.16 -0.02 0.01 -0.04 2.70 2.49 2jorA1 LYS 74 H 0.03 0.35 0.09 -0.55 8.42 8.34 2jorA1 LYS 74 HA -0.03 0.03 0.49 -0.75 4.32 4.06 2jorA1 LYS 74 HB2 -0.00 0.13 -0.11 -0.04 1.87 1.85 2jorA1 LYS 74 HB3 0.01 -0.01 -0.14 -0.04 1.79 1.60 2jorA1 LYS 74 HG2 -0.17 0.22 -0.04 -0.04 1.46 1.43 2jorA1 LYS 74 HG3 -0.10 -0.10 0.19 -0.04 1.46 1.40 2jorA1 LYS 74 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.54 2jorA1 LYS 74 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2jorA1 LYS 74 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2jorA1 LYS 74 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2jorA1 ASP 75 H -0.11 0.10 0.16 -0.55 8.40 8.01 2jorA1 ASP 75 HA -0.03 0.13 0.61 -0.75 4.63 4.59 2jorA1 ASP 75 HB2 -0.18 -0.04 0.18 -0.04 2.71 2.63 2jorA1 ASP 75 HB3 -0.06 0.10 0.08 -0.04 2.70 2.77 2jorA1 ASP 76 H 0.02 0.20 0.17 -0.55 8.40 8.24 2jorA1 ASP 76 HA 0.12 0.11 0.48 -0.75 4.63 4.59 2jorA1 ASP 76 HB2 0.08 -0.00 0.15 -0.04 2.71 2.90 2jorA1 ASP 76 HB3 0.14 -0.03 0.17 -0.04 2.70 2.93 2jorA1 PHE 77 H -0.38 0.37 -0.79 -0.55 8.34 6.98 2jorA1 PHE 77 HA 0.08 0.00 0.25 -0.75 4.62 4.19 2jorA1 PHE 77 HB2 0.05 0.18 -0.13 -0.04 3.15 3.21 2jorA1 PHE 77 HB3 0.07 -0.05 0.14 -0.04 3.06 3.18 2jorA1 PHE 77 HD2 0.04 -0.01 -0.16 -0.04 7.28 7.10 2jorA1 PHE 77 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2jorA1 PHE 77 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2jorA1 PHE 78 H 0.35 0.11 0.05 -0.55 8.34 8.31 2jorA1 PHE 78 HA 0.08 0.09 0.52 -0.75 4.62 4.56 2jorA1 PHE 78 HB2 0.06 0.12 -0.16 -0.04 3.15 3.12 2jorA1 PHE 78 HB3 0.07 -0.06 0.05 -0.04 3.06 3.08 2jorA1 PHE 78 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.26 2jorA1 PHE 78 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 2jorA1 PHE 78 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2jorA1 THR 79 H -0.27 0.20 0.03 -0.55 8.28 7.68 2jorA1 THR 79 HA -0.08 0.10 0.29 -0.75 4.39 3.95 2jorA1 THR 79 HB -0.11 0.02 0.08 -0.04 4.32 4.27 2jorA1 THR 79 HG23 -0.06 0.02 0.03 -0.04 1.22 1.18